2-(4-chloro-3-methyl-phenoxy)-2-methyl-propionic acid - Reagent grade , CAS No.62443-89-4

CAS: 62443-89-4 Cat. No.: C479258 Molecular Weight: 228.68 EC Number: 809-385-7

GRADE & PURITY Reagent Grade

Synonyms

AKOS000103328 | SCHEMBL19469564 | Propanoic acid, 2-(4-chloro-3-methylphenoxy)-2-methyl- | DTXSID10211488 | STK401509 | 2-(4-chloro-3-methyl-phenoxy)-2-methyl-propionic acid, AldrichCPR | BBL013390 | VS-03807 | 2-(4-Chloro-3-methyl-phenoxy)-2-methyl-propi

Storage

Room temperature

Specifications

Synonyms

AKOS000103328 | SCHEMBL19469564 | Propanoic acid, 2-(4-chloro-3-methylphenoxy)-2-methyl- | DTXSID10211488 | STK401509 | 2-(4-chloro-3-methyl-phenoxy)-2-methyl-propionic acid, AldrichCPR | BBL013390 | VS-03807 | 2-(4-Chloro-3-methyl-phenoxy)-2-methyl-propi

Specifications & Purity

Reagent grade

Storage

Room temperature

Grade

Reagent Grade

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC(=C1)OC(C)(C)C(=O)O)Cl
• IUPAC Name: 2-(4-chloro-3-methylphenoxy)-2-methylpropanoic acid
• InChIKey: YPACJSWITQPMFV-UHFFFAOYSA-N
• INCHI: 1S/C11H13ClO3/c1-7-6-8(4-5-9(7)12)15-11(2,3)10(13)14/h4-6H,1-3H3,(H,13,14)
• Isomeric SMILES: CC1=C(C=CC(=C1)OC(C)(C)C(=O)O)Cl
• Molecular Weight: 228.68
• Reaxy-Rn: 2526489
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2526489&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenoxyacetic acid derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxyacetic acid derivatives
• Alternative Parents: Phenoxy compounds Phenol ethers Toluenes Chlorobenzenes Alkyl aryl ethers Aryl chlorides Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxyacetate - Phenoxy compound - Phenol ether - Alkyl aryl ether - Toluene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Carbonyl group - Organic oxide - Organochloride - Hydrocarbon derivative - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 228.670 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 228.055 Da
• Monoisotopic Mass: 228.055 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 240.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1